Magnesium Fluorite rutile structure with shells                                 
Temperature =  1000.000000    K
Pressure = 0.0000E+00 GPa
Mesh =   3   3   3
Heat Capacity =  147.2144269     J/(mol K)
Static energy = -4912.541416     kJ/mol
Zero point energy =  31.36281378     kJ/mol
Vibrational Energy =  152.1315471     kJ/mol
Vibrational Free Energy = -140.0668176     kJ/mol
Internal Energy = -4760.409868     kJ/mol
Helmholtz Energy = -5052.608233     kJ/mol
Gibbs Energy = -5052.608233     kJ/mol
Entropy =  292.1983647     J/(mol K)
Volume = 0.4090018075E-04 m**3/mol
Thermal Gruneisen parameters =   0.842408   0.842408   1.281835

Potentials
    EXPO  F    F       22400.000        0.192    0.20    8.00
    INVE  F    F          24.804        6        0.20    8.00
    SPRI  F    cF         17.496                 0.00    0.20
    EXPO  F    Mg       5971.700        0.213    0.20    8.00
    INVE  F    Mg         -8.960        6        0.20    8.00

Lattice parameters
    a =   4.636672055     A
    c =   3.159088974     A

Internal degrees
    0.3048855227    0.0011786950

Primitive vectors
    4.63667205    0.00000000    0.00000000
    0.00000000    4.63667205    0.00000000
    0.00000000    0.00000000    3.15908897

Particles
    F                 0.000000       -1.137570
    cF               18.999840        0.233570
    Mg               24.305000        1.808000

Crystallographic basis
    Mg          0.0000000000  0.0000000000  0.0000000000
    Mg          0.5000000000  0.5000000000  0.5000000000
    cF          0.3048855227  0.3048855227  0.0000000000
    cF          0.6951144773  0.6951144773  0.0000000000
    cF          0.1951144773  0.8048855227  0.5000000000
    cF          0.8048855227  0.1951144773  0.5000000000
    F           0.3060642177  0.3060642177  0.0000000000
    F           0.6939357823  0.6939357823  0.0000000000
    F           0.1939357823  0.8060642177  0.5000000000
    F           0.8060642177  0.1939357823  0.5000000000